N-({8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 452979
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(Cc2cc(Oc3ccccc3)ccc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-19(27)25-17-23-10-11-24(29-23)12-14-26(15-13-24)18-20-6-5-9-22(16-20)28-21-7-3-2-4-8-21/h2-9,16,23H,10-15,17-18H2,1H3,(H,25,27)
• InChIKey: VDFONPYPGHTLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-({8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: N-{[8-(3-phenoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.741502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08728457
• LogD (pH = 7.4): 1.6641204
• Log P: 2.7873118
• 摩尔折射率: 113.8114 cm^3
• 极化性: 44.724304 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.34
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6